P LATTICE,NONEQUIV.ATOMS 3 111 P-42m MODE OF CALC=RELA unit=bohr 10.988946 10.988946 10.963057 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Cd NPT= 781 R0=.000010000 RMT= 2.50 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.49 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.27070000 Y=0.27070000 Z=0.23000000 MULT= 4 ISPLIT= 8 -3: X=0.27070000 Y=0.72930000 Z=0.77000000 -3: X=0.72930000 Y=0.72930000 Z=0.23000000 -3: X=0.72930000 Y=0.27070000 Z=0.77000000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000